2025-03-29_00000522
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ligand
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9NX6
Human GAR transformylase in complex with GAR substrate and AGF302 inhibitor;
X-ray diffraction 2.48Å
Protein #1
210 residues (95% resolved)
Raw Sequence ...
MARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWVKEEHHHHHH
Canonical Sequence ...
MARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAGIPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKWNGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIILQEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWVKEEHHHHHH
Non polymer #2
A1B62
InChI=1S/C20H21FN4O6S2/c21-14-9(8-32-15(14)17(29)23-12(19(30)31)5-6-13(26)27)3-1-2-4-10-7-11-16(28)24-20(22)25-18(11)33-10/h7-8,12H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H3,22,24,25,28)/t12-/m0/s1
InChI=1S/C20H21FN4O6S2/c21-14-9(8-32-15(14)17(29)23-12(19(30)31)5-6-13(26)27)3-1-2-4-10-7-11-16(28)24-20(22)25-18(11)33-10/h7-8,12H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H3,22,24,25,28)/t12-/m0/s1
SMILES: c1c(sc2c1C(=O)NC(=N2)N)CCCCc3csc(c3F)C(=O)N[C@@H](CCC(=O)O)C(=O)O
c1c(sc2c1C(=O)NC(=N2)N)CCCCc3csc(c3F)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Non polymer #3
GAR
InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6-,7-/m1/s1
InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6-,7-/m1/s1
SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)([O-])[O-]
C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)([O-])[O-]
Biounit #1
monomer
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Model
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